Orca 5.0.2 RELEASE 1 2 3 4 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 1 1 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-3.2534,-1.7705,.1149;2.1599,-1.6663,-.8848;-.8048,1.8702,.1091;-2.7539,1.695,-1.0126;-2.539,.9604,1.1321;-3.7606,-1.1921,1.2957;-3.8275,.3281,1.233;-1.909,-1.7548,-.0863;.8193,-1.6978,-.6067;-1.0043,-2.2225,.8625;-1.44,-1.2996,-1.3122;.3562,-2.1909,.604;-.0788,-1.2668,-1.5686;2.9593,-.8013,-.2035;-2.0919,1.5219,-.0197;2.4773,.24,.5818;4.33,-.992,-.3452;-.1831,2.4876,-1.019;3.3781,1.0803,1.2229;5.2128,-.1427,.2986;4.7446,.8975,1.0903;-.5157,3.9599,-1.1311;-4.7726,-1.5829,1.4173;-3.1936,-1.5081,2.1798;-4.4226,.639,.376;-4.347,.6816,2.1296;-1.3511,-2.6308,1.8033;-2.1456,-.9452,-2.051;1.0572,-2.5551,1.3442;.2886,-.8979,-2.5175;-1.8638,.7945,1.8595;1.4144,.4062,.6966;4.6918,-1.8051,-.9609;-.4533,1.9571,-1.9334;.8849,2.3451,-.855;2.9962,1.8892,1.8323;6.2773,-.2994,.1826;5.4375,1.5561,1.5961;-.259,4.4952,-.2169;.0604,4.4003,-1.9457;-1.5708,4.1179,-1.3458; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1287 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 160 Dim 948 ENuc 1840.7324876244 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.654e-06 Time for diagonalization 0.479 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.360 sec Total time needed 0.846 sec 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-3.2534,-1.7705,.1149;2.1599,-1.6663,-.8848;-.8048,1.8702,.1091;-2.7539,1.695,-1.0126;-2.539,.9604,1.1321;-3.7606,-1.1921,1.2957;-3.8275,.3281,1.233;-1.909,-1.7548,-.0863;.8193,-1.6978,-.6067;-1.0043,-2.2225,.8625;-1.44,-1.2996,-1.3122;.3562,-2.1909,.604;-.0788,-1.2668,-1.5686;2.9593,-.8013,-.2035;-2.0919,1.5219,-.0197;2.4773,.24,.5818;4.33,-.992,-.3452;-.1831,2.4876,-1.019;3.3781,1.0803,1.2229;5.2128,-.1427,.2986;4.7446,.8975,1.0903;-.5157,3.9599,-1.1311;-4.7726,-1.5829,1.4173;-3.1936,-1.5081,2.1798;-4.4226,.639,.376;-4.347,.6816,2.1296;-1.351,-2.6308,1.8033;-2.1456,-.9452,-2.051;1.0572,-2.5551,1.3442;.2886,-.8979,-2.5175;-1.8638,.7945,1.8595;1.4144,.4062,.6966;4.6918,-1.8051,-.9609;-.4533,1.9571,-1.9334;.8849,2.3451,-.855;2.9962,1.8892,1.8323;6.2773,-.2994,.1826;5.4375,1.5561,1.5961;-.259,4.4952,-.2169;.0604,4.4003,-1.9457;-1.5708,4.1179,-1.3458; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 282.1861999999998 AuxInfo=1/0/N:22,18,21,19,20,16,17,10,11,12,13,7,6,8,14,9,15,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,17.3,19.1/rA:41nOOOO1NCCC3C3C3C3C3C3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;s1;s5s6;s1;s2;s8;s8;s9s10;s9s11;s2;s3s4s5;s14;s14;s3;s16;s17;s19s20;s18;s6;s6;s7;s7;s10;s11;s12;s13;s5;s16;s17;s18;s18;s19;s20;s21;s22;s22;s22;/rC:-3.2534,-1.7705,.1149;2.1599,-1.6663,-.8848;-.8048,1.8702,.1091;-2.7539,1.695,-1.0126;-2.539,.9604,1.1321;-3.7606,-1.1921,1.2957;-3.8275,.3281,1.233;-1.909,-1.7548,-.0863;.8193,-1.6978,-.6067;-1.0043,-2.2225,.8625;-1.44,-1.2996,-1.3122;.3562,-2.1909,.604;-.0788,-1.2668,-1.5686;2.9593,-.8013,-.2035;-2.0919,1.5219,-.0197;2.4773,.24,.5818;4.33,-.992,-.3452;-.1831,2.4876,-1.019;3.3781,1.0803,1.2229;5.2128,-.1427,.2986;4.7446,.8975,1.0903;-.5157,3.9599,-1.1311;-4.7726,-1.5829,1.4173;-3.1936,-1.5081,2.1798;-4.4226,.639,.376;-4.347,.6816,2.1296;-1.3511,-2.6308,1.8033;-2.1456,-.9452,-2.051;1.0572,-2.5551,1.3442;.2886,-.8979,-2.5175;-1.8638,.7945,1.8595;1.4144,.4062,.6966;4.6918,-1.8051,-.9609;-.4533,1.9571,-1.9334;.8849,2.3451,-.855;2.9962,1.8892,1.8323;6.2773,-.2994,.1826;5.4375,1.5561,1.5961;-.259,4.4952,-.2169;.0604,4.4003,-1.9457;-1.5708,4.1179,-1.3458; -1014.99875178 1840.73248762 -2855.73123940 -5038.95762201 2183.22638261 -2025.69239610 1010.69364432 2.00425956 80.000114797930 80.000114797930 160.000229595859 -97.191526092575 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -524.4181 -524.4100 -524.0736 -522.3962 -393.1670 -283.5690 -281.5082 -281.4091 -281.3903 -281.3133 -281.0977 -280.8197 -279.9643 -279.9356 -279.8773 -279.8321 -279.8144 -279.7394 -279.6676 -279.6418 -279.5801 -279.3456 -33.4864 -32.8173 -32.3744 -30.7950 -28.6698 -26.8917 -26.4871 -24.6521 -24.0977 -23.8952 -23.6524 -23.5323 -22.7571 -21.4376 -20.5044 -20.2755 -19.8399 -19.5654 -19.0084 -18.7733 -17.9769 -17.8228 -17.3578 -16.8137 -16.5360 -16.4274 -16.1576 -15.7992 -15.5046 -15.2841 -15.0614 -14.9703 -14.8126 -14.4567 -14.4168 -14.3446 -14.1426 -13.9481 -13.7359 -13.4458 -13.2280 -13.2129 -12.9499 -12.7936 -12.6645 -12.4624 -12.1610 -11.8798 -11.7867 -11.5520 -10.8639 -10.7855 -10.2821 -9.8570 -9.5933 -9.3528 -8.7219 -8.2050 1.2935 1.7318 1.8981 2.1594 2.8529 3.2986 3.5160 3.6969 3.7686 3.9577 4.1289 4.3924 4.5239 4.5602 4.6918 4.9090 5.1127 5.1862 5.2787 5.3283 5.5343 5.5853 5.6740 5.7068 5.9672 5.9743 6.0317 6.3243 6.3815 6.4855 6.5981 6.8569 7.0365 7.2887 7.4087 7.5282 7.7897 7.8687 7.9187 8.1587 8.2072 8.2707 8.4735 8.5980 8.6750 8.7058 9.0651 9.0869 9.2941 9.3554 9.5474 9.6015 9.9107 10.0137 10.1590 10.2102 10.3026 10.4985 10.6639 10.7409 10.9167 11.0304 11.1590 11.3849 11.4167 11.5908 11.6852 11.8008 12.0208 12.1326 12.2133 12.2831 12.3628 12.4515 12.5857 12.6730 12.8161 12.8654 12.9874 13.0785 13.2477 13.3342 13.4643 13.5678 13.6129 13.6929 13.7736 13.8869 14.0366 14.1727 14.2972 14.3458 14.4475 14.6594 14.6717 14.7568 14.9876 15.0289 15.1847 15.3787 15.4606 15.6150 15.6538 15.7598 15.8053 15.8891 15.9700 16.1460 16.2508 16.3972 16.4100 16.7384 17.0438 17.1161 17.1306 17.4072 17.5538 17.6877 17.8004 17.9504 18.2100 18.3958 18.4681 18.7576 18.9228 19.0927 19.2738 19.4135 19.4502 19.7232 19.9986 20.2031 20.4429 20.5214 20.7590 20.8192 21.0064 21.0337 21.2848 21.3908 21.5189 21.6839 21.7895 21.8841 22.1173 22.2137 22.3599 22.5581 22.6456 23.0262 23.2160 23.3257 23.6433 23.6800 23.7695 23.8555 24.0618 24.3086 24.4352 24.5102 24.6992 25.0481 25.2115 25.2959 25.4783 25.5101 25.6327 25.7479 26.0239 26.2806 26.3695 26.5816 26.8100 26.9870 27.0546 27.1721 27.2385 27.4446 27.4986 27.9746 28.1051 28.2912 28.3913 28.7026 28.8878 29.0287 29.1192 29.2461 29.3148 29.5447 29.6254 29.7474 29.8999 30.0897 30.1931 30.4074 30.4260 30.7055 30.9619 31.3028 31.3470 31.3825 31.6817 31.7655 32.1551 32.2684 32.3973 32.4557 32.5816 32.8165 32.9004 33.1319 33.2843 33.4005 33.4630 33.6914 33.8521 33.9146 34.3095 34.3208 34.5528 34.6461 34.8343 34.9552 35.1481 35.5056 35.5551 35.8193 35.9373 36.1516 36.3598 36.5508 36.7698 36.9001 36.9813 37.2860 37.3540 37.6097 37.6700 37.7632 37.8283 38.2319 38.3093 38.4227 38.5054 38.7822 38.8576 39.0827 39.1193 39.4875 39.5287 39.8338 40.0148 40.1779 40.2001 40.3866 40.5033 40.7119 40.8358 41.0163 41.1589 41.3842 41.5859 41.6802 41.9318 42.0534 42.1844 42.3773 42.5621 42.5907 42.7586 42.9316 43.0320 43.1892 43.3230 43.4733 43.7209 44.1355 44.1588 44.4130 44.5576 44.6485 44.8171 44.9549 45.0944 45.2572 45.3243 45.5818 45.8709 46.0029 46.2563 46.2927 46.5036 46.7452 46.7800 47.0273 47.0891 47.4620 47.5918 47.7921 48.2261 48.5318 48.6491 48.9643 49.0551 49.2887 49.5731 49.9350 50.0208 50.2180 50.3651 50.4673 51.0472 51.3708 51.5658 51.7610 51.9329 52.1457 52.6306 52.7770 52.9035 53.3344 53.4937 53.7080 54.0905 54.3737 54.7503 55.1122 55.3004 55.6383 55.9741 56.3453 56.3965 56.4946 56.8361 57.1491 57.3304 57.5687 57.6677 58.0000 58.0874 58.4276 58.5029 58.7571 58.9011 59.5269 59.6586 60.1769 60.2808 60.3872 60.6571 60.8409 61.0108 61.4823 62.0592 62.3890 62.7251 62.9574 62.9918 63.4298 63.9487 64.1140 64.5954 64.8831 65.0288 65.1130 65.3685 65.5931 66.1204 66.1890 66.5205 66.7800 66.9396 66.9941 67.2040 67.4922 67.6376 67.9948 68.1142 68.2057 68.5606 68.8046 69.0516 69.5269 69.8981 70.5068 70.7683 71.2584 71.6572 72.0594 72.3387 72.5907 72.9973 73.1225 73.2583 73.5789 74.0986 74.2108 74.2910 74.5926 74.6936 74.8617 75.2263 75.3445 75.6534 75.8928 75.9706 76.2081 76.4891 76.9716 77.1074 77.3183 77.4172 77.7140 77.9230 78.1149 78.3136 78.3850 78.5126 78.7397 78.8716 79.0837 79.2982 79.3756 79.5868 79.6776 79.8524 79.9357 80.0677 80.1867 80.5405 80.7043 81.0710 81.1420 81.2479 81.6134 81.7134 81.7960 81.8469 82.0459 82.1360 82.3125 82.7804 82.9820 83.0911 83.4320 83.6142 83.6570 83.8186 83.9382 84.1320 84.3020 84.5206 84.6421 84.7687 84.8957 85.0861 85.3058 85.4086 85.4914 85.6128 85.8059 85.8644 85.9503 86.1059 86.1571 86.3712 86.5110 86.6850 86.7757 86.7992 87.1634 87.2111 87.5126 87.6341 87.6893 87.8988 88.0955 88.1595 88.2588 88.6178 88.6875 88.7982 89.0492 89.1490 89.1568 89.2397 89.4897 89.5381 89.7659 89.8137 90.1066 90.2423 90.2670 90.5957 90.7313 90.8934 91.0664 91.2100 91.3893 91.6538 91.7151 92.1295 92.2464 92.3321 92.4887 92.6910 92.8405 92.9061 93.0864 93.2995 93.4611 93.5055 93.6471 93.7496 93.8150 93.9831 94.1187 94.3447 94.3674 94.3975 94.4793 94.7107 95.2581 95.4231 95.4900 95.6525 95.9225 96.1145 96.1845 96.2829 96.5032 96.8081 97.1827 97.3803 97.4742 97.6083 97.8688 97.9948 98.0352 98.0606 98.2269 98.4774 98.6465 98.9809 99.0650 99.2951 99.3473 99.4689 99.6438 99.8387 99.9893 100.1152 100.3429 100.5656 100.6892 100.9540 101.0967 101.2792 101.5264 101.8391 102.0938 102.3016 102.4516 102.7093 103.0591 103.1430 103.4521 103.5023 103.7073 103.9678 104.1703 104.4821 104.7119 104.9632 105.2143 105.3171 105.5624 105.6065 105.6824 105.7733 105.9887 106.2048 106.3351 106.4113 106.4727 106.6567 106.8874 107.0140 107.0794 107.2744 107.3977 107.6184 107.7028 108.0023 108.1790 108.3245 108.4678 108.5462 108.7155 109.1017 109.2214 109.4563 109.5760 109.8161 109.9171 110.1861 110.5004 110.6231 110.7238 111.0162 111.3462 111.4923 111.7124 111.9005 112.1593 112.4182 112.7639 112.8520 113.1237 113.1380 113.2857 113.7320 113.9407 114.1483 114.2969 114.4729 114.5301 114.7274 115.0021 115.0809 115.1495 115.5987 115.8191 116.0207 116.1223 116.5039 116.6828 117.0501 117.1724 117.2035 117.5125 117.7646 117.7768 118.0678 118.1267 118.3062 118.5562 118.6397 118.9376 119.0084 119.1497 119.3062 119.4831 119.5645 119.6637 119.9416 120.1267 120.2756 120.4502 120.6004 120.7000 121.0595 121.2230 121.3572 121.6004 121.7144 122.3289 122.6652 122.9783 123.1241 123.2426 123.3844 123.5503 123.9479 124.2302 125.4491 125.7398 126.1694 126.3770 126.6303 126.6942 126.8251 127.1654 127.3771 127.5051 127.8365 127.8965 128.4466 128.7604 129.1861 129.2675 129.5140 129.6789 130.0558 130.2957 130.4271 130.6097 130.8036 131.1364 131.1986 131.5854 131.8101 131.8840 132.0906 132.2808 132.4088 132.6514 133.0429 133.1042 133.1930 133.6205 133.7980 134.0215 134.2061 134.5962 135.0086 135.0959 135.4526 135.8509 136.0505 136.5248 137.1628 137.8213 137.8728 138.1173 138.4026 138.5692 138.6523 138.9735 139.0983 139.2530 139.5059 139.9653 140.5764 141.2854 141.4316 141.5370 142.5200 142.7680 143.2025 143.5152 144.1103 144.2765 144.4662 144.8060 144.8548 145.8583 146.1435 146.5533 146.8617 147.1386 147.3449 147.4989 147.6675 147.8751 147.9733 148.2917 148.4745 148.5659 148.7558 148.9452 149.1918 149.2656 149.5674 149.8737 150.2809 150.5410 150.5902 150.7470 150.9398 151.6662 152.0231 152.8767 152.9635 153.1612 153.3677 153.8141 153.9639 154.4166 154.5306 154.8703 155.2301 155.6575 155.8444 156.3170 156.3885 156.6732 156.8181 156.9617 157.4839 157.6124 157.7940 158.4974 158.9368 159.2803 160.3904 160.5939 161.0824 163.0276 164.0374 164.5563 164.6415 165.6706 166.9101 167.4020 168.1951 168.7498 169.6676 169.8426 170.9981 172.2373 173.9690 174.2029 175.0335 175.1491 177.5093 177.6432 178.8172 179.3907 180.1131 180.9182 181.6050 183.1290 183.4165 185.8847 186.9002 187.5543 187.7606 188.8605 189.6273 190.6629 190.8729 192.6275 193.5957 194.5813 195.7495 196.8823 197.9025 199.8679 200.8476 202.3486 205.3168 206.7741 207.4113 207.8915 619.2454 623.6288 631.7359 632.2890 633.7468 634.3740 635.2847 635.7916 637.0487 638.0605 638.1424 638.8154 641.7187 646.0549 646.9181 656.5801 658.3640 901.6607 1200.7655 1209.8467 1212.4421 1216.1440 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.307928 -0.303220 -0.317484 -0.413688 -0.215064 -0.001448 -0.029547 0.182534 0.262291 -0.150681 -0.066527 -0.152405 -0.268125 0.299808 0.425965 -0.214787 -0.206211 0.052852 -0.155090 -0.094691 -0.143166 -0.252314 0.098091 0.068230 0.104368 0.087153 0.118823 0.136349 0.129544 0.125343 0.133818 0.131243 0.122958 0.084765 0.092191 0.125367 0.122797 0.122961 0.079488 0.083773 0.101665 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 8.3079 8.3032 8.3175 8.4137 7.2151 6.0014 6.0295 5.8175 5.7377 6.1507 6.0665 6.1524 6.2681 5.7002 5.5740 6.2148 6.2062 5.9471 6.1551 6.0947 6.1432 6.2523 0.9019 0.9318 0.8956 0.9128 0.8812 0.8637 0.8705 0.8747 0.8662 0.8688 0.8770 0.9152 0.9078 0.8746 0.8772 0.8770 0.9205 0.9162 0.8983 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.3079 -0.3032 -0.3175 -0.4137 -0.2151 -0.0014 -0.0295 0.1825 0.2623 -0.1507 -0.0665 -0.1524 -0.2681 0.2998 0.4260 -0.2148 -0.2062 0.0529 -0.1551 -0.0947 -0.1432 -0.2523 0.0981 0.0682 0.1044 0.0872 0.1188 0.1363 0.1295 0.1253 0.1338 0.1312 0.1230 0.0848 0.0922 0.1254 0.1228 0.1230 0.0795 0.0838 0.1017 2.0671 2.1105 2.0517 2.0925 3.1626 3.9311 3.8460 3.9066 3.7727 3.8856 3.8343 3.9918 4.0090 3.7576 4.3995 3.8850 4.0207 3.8472 3.9921 3.9485 3.9567 3.9484 1.0092 0.9968 1.0305 1.0070 1.0054 1.0173 1.0048 1.0096 1.0416 1.0126 1.0158 1.0121 0.9910 1.0014 0.9987 1.0006 1.0060 1.0084 1.0139 2.0671 2.1105 2.0517 2.0925 3.1626 3.9311 3.8460 3.9066 3.7727 3.8856 3.8343 3.9918 4.0090 3.7576 4.3995 3.8850 4.0207 3.8472 3.9921 3.9485 3.9567 3.9484 1.0092 0.9968 1.0305 1.0070 1.0054 1.0173 1.0048 1.0096 1.0416 1.0126 1.0158 1.0121 0.9910 1.0014 0.9987 1.0006 1.0060 1.0084 1.0139 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9384 1.0036 0.9001 1.0166 1.1355 0.8637 1.9287 0.9031 1.2304 0.9830 0.9441 0.9921 1.0027 0.9892 0.9916 1.3622 1.3742 1.4044 1.4128 1.4188 0.9759 1.3667 0.9811 0.9719 0.9991 1.3170 1.3890 1.4312 0.9714 1.4683 0.9734 0.9684 0.9885 0.9796 1.4546 0.9722 1.4124 0.9775 0.9799 0.9916 0.9880 0.9899 0 5 0 7 1 8 1 13 2 14 2 17 3 14 4 6 4 14 4 30 5 6 5 22 5 23 6 24 6 25 7 9 7 10 8 11 8 12 9 11 9 26 10 12 10 27 11 28 12 29 13 15 13 16 15 18 15 31 16 19 16 32 17 21 17 33 17 34 18 20 18 35 19 20 19 36 20 37 21 38 21 39 21 40 -0.022288768 -1015.021040548418 -1.41947 1.49282 0.07335 10.97047 -10.74244 0.22802 3.14460 -1.90028 1.24432 1.26716 3.22088